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Issues
22 May 2002
ISSN 0021-9606
EISSN 1089-7690
In this Issue
ARTICLES
Theoretical Methods and Algorithms
Symplectic quaternion scheme for biophysical molecular dynamics
J. Chem. Phys. 116, 8649–8659 (2002)
https://doi.org/10.1063/1.1473654
Nonadiabatic unimolecular reaction kinetic theory based on l th-order semi-Markov model
J. Chem. Phys. 116, 8660–8676 (2002)
https://doi.org/10.1063/1.1451246
A general framework for discrete variable representation basis sets
J. Chem. Phys. 116, 8691–8703 (2002)
https://doi.org/10.1063/1.1473811
Variational principles for describing chemical reactions: Condensed reactivity indices
J. Chem. Phys. 116, 8731–8744 (2002)
https://doi.org/10.1063/1.1467338
Puddle-skimming: An efficient sampling of multidimensional configuration space
J. Chem. Phys. 116, 8750–8760 (2002)
https://doi.org/10.1063/1.1469605
Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
J. Chem. Phys. 116, 8772–8785 (2002)
https://doi.org/10.1063/1.1470497
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Translational dynamics of a cold water cluster in the presence of an external uniform electric field
J. Chem. Phys. 116, 8786–8798 (2002)
https://doi.org/10.1063/1.1473657
Vacuum ultraviolet laser pulsed field ionization photoelectron study of cis-2-butene
J. Chem. Phys. 116, 8803–8808 (2002)
https://doi.org/10.1063/1.1473663
Unraveling the highly overlapping photoelectron bands of Nonadiabatic effects due to conical intersection
J. Chem. Phys. 116, 8817–8826 (2002)
https://doi.org/10.1063/1.1471905
interactions in organic light emitting devices: The different roles of Mg, Al, and Li atoms
J. Chem. Phys. 116, 8827–8837 (2002)
https://doi.org/10.1063/1.1470196
On the electronic structure of by all-electron Dirac–Hartree–Fock calculations
J. Chem. Phys. 116, 8838–8842 (2002)
https://doi.org/10.1063/1.1473803
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water
J. Chem. Phys. 116, 8876–8880 (2002)
https://doi.org/10.1063/1.1471556
Observation of discrete energy states of weakly confined vibron in solid parahydrogen
J. Chem. Phys. 116, 8881–8892 (2002)
https://doi.org/10.1063/1.1472517
Molecular dynamics study of the vibrational relaxation of OClO in bulk liquids
J. Chem. Phys. 116, 8904–8911 (2002)
https://doi.org/10.1063/1.1471558
Molecular dynamics study of the photodissociation of OClO in bulk liquids
J. Chem. Phys. 116, 8930–8937 (2002)
https://doi.org/10.1063/1.1471557
Phase transitions of one-component fluids adsorbed in random porous media: Monte Carlo simulations
J. Chem. Phys. 116, 8948–8958 (2002)
https://doi.org/10.1063/1.1469614
Surfaces, Interfaces, and Materials
Compartmentalized nanotubes: Chemistry, morphology, and growth
J. Chem. Phys. 116, 8966–8972 (2002)
https://doi.org/10.1063/1.1473195
Density-functional theory studies of acetone and propanal hydrogenation on Pt(111)
J. Chem. Phys. 116, 8973–8980 (2002)
https://doi.org/10.1063/1.1471247
Adsorption of ammonia on the gold (111) surface
J. Chem. Phys. 116, 8981–8987 (2002)
https://doi.org/10.1063/1.1471245
Effects of long-range interactions in cyclic cluster calculations of metal oxides
J. Chem. Phys. 116, 8994–9004 (2002)
https://doi.org/10.1063/1.1473802
Classical dynamics of dissociative adsorption for a nonactivated system: The role of zero point energy
J. Chem. Phys. 116, 9005–9013 (2002)
https://doi.org/10.1063/1.1471248
Ab initio simulations of oxygen atom insertion and substitutional doping of carbon nanotubes
J. Chem. Phys. 116, 9014–9020 (2002)
https://doi.org/10.1063/1.1470494
Spiral waves and formation of low work function areas in catalytic NO reduction with hydrogen on a Rh(111) surface
J. Chem. Phys. 116, 9021–9027 (2002)
https://doi.org/10.1063/1.1469601
Polymers, Biopolymers, and Complex Systems
A vanishing nucleation barrier for the -alkane rotator-to-crystal transformation
J. Chem. Phys. 116, 9036–9050 (2002)
https://doi.org/10.1063/1.1470197
Kinetics of volume phase transition in poly(N-isopropylacrylamide) gels
J. Chem. Phys. 116, 9068–9077 (2002)
https://doi.org/10.1063/1.1473655
Magnetoviscosity and orientational order parameters of dilute ferrofluids
J. Chem. Phys. 116, 9078–9088 (2002)
https://doi.org/10.1063/1.1473656
Influence of spatially heterogeneous dynamics on physical aging of polystyrene
J. Chem. Phys. 116, 9089–9099 (2002)
https://doi.org/10.1063/1.1472508
A study of orientational ordering in a fluid of dipolar Gay–Berne molecules using density-functional theory
J. Chem. Phys. 116, 9107–9119 (2002)
https://doi.org/10.1063/1.1469607
A hydrodynamic theory for solutions of nonhomogeneous nematic liquid crystalline polymers of different configurations
J. Chem. Phys. 116, 9120–9136 (2002)
https://doi.org/10.1063/1.1452722
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.